Merge branch 'devel' into feature-ga

[unres.git] / bin / unres / MD / unres_single_E0LL2Y.sh

diff --git a/bin/unres/MD/unres_single_E0LL2Y.sh b/bin/unres/MD/unres_single_E0LL2Y.sh
new file mode 100755 (executable)
index 0000000..7948edd
--- /dev/null
+++ b/bin/unres/MD/unres_single_E0LL2Y.sh
@@ -0,0 +1,23 @@
+#!/bin/sh
+UNRES_ROOT=/users/adam/unres
+export POT=$1
+export PREFIX=$2
+#-----------------------------------------------------------------------------
+UNRES_BIN=unres_gfortran_single_E0LL2Y.exe
+#-----------------------------------------------------------------------------
+DD=$UNRES_ROOT/PARAM
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export THETPARPDB=$DD/thetaml.5parm
+export ROTPARPDB=$DD/scgauss.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_${POT}.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCCORPAR=$DD/rotcorr_AM1.parm
+export SCPPAR=$DD/scp.parm
+export PATTERN=$DD/patterns.cart
+#-----------------------------------------------------------------------------
+$UNRES_BIN